1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 431907
• 分子式: C23H27F3N4O3
• 平均质量: 464.4806896
• 单一同位素质量: 464.2035254
• SMILES: c1(c(=O)c(C(=O)NC(C(F)(F)F)c2cnccc2)cn(c1)CC1CCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC(C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C23H27F3N4O3/c1-29(2)22(33)18-14-30(12-15-7-4-3-5-8-15)13-17(19(18)31)21(32)28-20(23(24,25)26)16-9-6-10-27-11-16/h6,9-11,13-15,20H,3-5,7-8,12H2,1-2H3,(H,28,32)
• InChIKey: FKMJGKUXQOCWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-N5-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N,N-dimethyl-4-oxo-N'-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.470184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4632761
• LogD (pH = 7.4): 2.520272
• Log P: 2.524376
• 摩尔折射率: 116.7152 cm^3
• 极化性: 43.565945 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.68
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6